#------------------------------------------------------------------------------
#$Date: 2024-02-04 12:59:45 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132559.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132559
loop_
_publ_author_name
'Nishibe, Asuka'
'Akiyoshi, Ryohei'
'Saeki, Akinori'
'Ogasawara, Kazuyoshi'
'Tsuruoka, Takaaki'
'Tanaka, Daisuke'
_publ_section_title
;
 Engineering of CdS-chain arrays assembled through S⋯S interactions
 in 1D semiconductive coordination polymers.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1277
_journal_page_last               1280
_journal_paper_doi               10.1039/d3cc05689a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C14 H14 Cd O2 S2'
_chemical_formula_sum            'C14 H14 Cd O2 S2'
_chemical_formula_weight         390.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-11-10 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.960(3)
_cell_angle_beta                 101.422(3)
_cell_angle_gamma                105.459(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8847(3)
_cell_length_b                   8.4110(3)
_cell_length_c                   12.8724(4)
_cell_measurement_reflns_used    4989
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1880
_cell_measurement_theta_min      3.1190
_cell_volume                     699.89(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   34.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   34.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0221385000
_diffrn_orient_matrix_UB_12      0.0875035000
_diffrn_orient_matrix_UB_13      0.0092913000
_diffrn_orient_matrix_UB_21      0.0156014000
_diffrn_orient_matrix_UB_22      0.0072534000
_diffrn_orient_matrix_UB_23      -0.0525901000
_diffrn_orient_matrix_UB_31      -0.1061780000
_diffrn_orient_matrix_UB_32      -0.0063771000
_diffrn_orient_matrix_UB_33      -0.0186342000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6739
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.101
_diffrn_reflns_theta_min         2.528
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       needle
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+0.0836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3354
_reflns_number_total             3818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05689a2.cif
_cod_data_source_block           an103_6_4_autored
_cod_depositor_comments
'Adding full bibliography for 7132559--7132561.cif.'
_cod_database_code               7132559
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H S Cd O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.607
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C11(H11), C3(H3), C2(H2), C5(H5), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.621
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.74896(2) 0.49858(2) 0.50100(2) 0.01602(5) Uani 1 1 d . . . . .
S1 S 0.91031(7) 0.26172(5) 0.46685(4) 0.01604(9) Uani 1 1 d . . . . .
S2 S 0.51031(7) 0.39180(5) 0.63103(4) 0.01628(9) Uani 1 1 d . . . . .
O2 O 0.6280(2) 0.74981(16) 0.62232(11) 0.0194(3) Uani 1 1 d . . . . .
O1 O 0.9345(2) 0.49809(16) 0.30808(11) 0.0200(3) Uani 1 1 d . . . . .
C4 C 0.7226(3) 0.1339(2) 0.10496(16) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.682944 0.106693 0.029787 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7382(3) 0.8381(2) 0.81303(16) 0.0202(4) Uani 1 1 d . . . . .
H10 H 0.775479 0.952164 0.802185 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6596(3) 0.7171(2) 0.72650(15) 0.0168(3) Uani 1 1 d . . . . .
C11 C 0.7622(3) 0.7913(3) 0.91639(16) 0.0244(4) Uani 1 1 d . . . . .
H11 H 0.815980 0.873766 0.975969 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7035(3) 0.0092(2) 0.17143(17) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.651321 -0.103658 0.141818 0.029 Uiso 1 1 calc R U . . .
C2 C 0.7604(3) 0.0486(2) 0.28114(16) 0.0199(4) Uani 1 1 d . . . . .
H2 H 0.746430 -0.037874 0.326165 0.024 Uiso 1 1 calc R U . . .
C1 C 0.8377(3) 0.2134(2) 0.32632(15) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.8568(3) 0.3390(2) 0.25788(15) 0.0164(3) Uani 1 1 d . . . . .
C5 C 0.8001(3) 0.2998(2) 0.14843(15) 0.0203(4) Uani 1 1 d . . . . .
H5 H 0.813853 0.385550 0.102885 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7081(3) 0.6257(3) 0.93216(16) 0.0256(4) Uani 1 1 d . . . . .
H12 H 0.723573 0.594312 1.002508 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6310(3) 0.5047(2) 0.84508(15) 0.0208(4) Uani 1 1 d . . . . .
H13 H 0.595184 0.390909 0.856586 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6055(3) 0.5477(2) 0.74124(15) 0.0159(3) Uani 1 1 d . . . . .
C14 C 0.6866(3) 0.9200(2) 0.60078(16) 0.0225(4) Uani 1 1 d . . . . .
H14A H 0.651046 0.925412 0.523714 0.034 Uiso 1 1 calc R U . . .
H14B H 0.835815 0.967828 0.627319 0.034 Uiso 1 1 calc R U . . .
H14C H 0.612858 0.982856 0.636611 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9510(3) 0.6326(2) 0.24358(16) 0.0239(4) Uani 1 1 d . . . . .
H7A H 1.042155 0.623862 0.195277 0.036 Uiso 1 1 calc R U . . .
H7B H 1.008296 0.738150 0.289519 0.036 Uiso 1 1 calc R U . . .
H7C H 0.813731 0.627846 0.201763 0.036 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cd1 Cd1 Cd1 178.802(8) 2_666 2_766 ?
S1 Cd1 Cd1 48.336(10) . 2_766 ?
S1 Cd1 Cd1 48.014(11) 2_766 2_766 ?
S1 Cd1 Cd1 132.312(12) . 2_666 ?
S1 Cd1 Cd1 131.322(12) 2_766 2_666 ?
S1 Cd1 S1 96.350(14) . 2_766 ?
S1 Cd1 S2 129.812(15) 2_766 . ?
S1 Cd1 S2 128.992(15) . 2_666 ?
S1 Cd1 S2 104.981(14) . . ?
S1 Cd1 S2 103.319(15) 2_766 2_666 ?
S2 Cd1 Cd1 132.423(12) . 2_766 ?
S2 Cd1 Cd1 48.759(10) 2_666 2_666 ?
S2 Cd1 Cd1 130.072(12) 2_666 2_766 ?
S2 Cd1 Cd1 48.745(11) . 2_666 ?
S2 Cd1 S2 97.504(14) 2_666 . ?
Cd1 S1 Cd1 83.649(13) . 2_766 ?
C1 S1 Cd1 104.32(6) . 2_766 ?
C1 S1 Cd1 103.43(6) . . ?
Cd1 S2 Cd1 82.497(14) 2_666 . ?
C8 S2 Cd1 104.30(6) . 2_666 ?
C8 S2 Cd1 103.14(6) . . ?
C9 O2 C14 118.18(15) . . ?
C6 O1 C7 118.21(15) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.94(18) . . ?
C5 C4 H4 120.0 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.57(18) . . ?
C11 C10 H10 120.2 . . ?
O2 C9 C10 124.16(17) . . ?
O2 C9 C8 114.96(16) . . ?
C10 C9 C8 120.88(17) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.23(19) . . ?
C12 C11 H11 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.15(18) . . ?
C2 C3 H3 119.9 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.89(18) . . ?
C1 C2 H2 119.6 . . ?
C2 C1 S1 120.35(14) . . ?
C2 C1 C6 118.41(18) . . ?
C6 C1 S1 121.24(14) . . ?
O1 C6 C1 115.10(17) . . ?
O1 C6 C5 124.20(17) . . ?
C5 C6 C1 120.71(17) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.90(18) . . ?
C6 C5 H5 120.1 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.97(18) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C8 121.06(18) . . ?
C8 C13 H13 119.5 . . ?
C9 C8 S2 121.23(14) . . ?
C13 C8 S2 120.48(14) . . ?
C13 C8 C9 118.28(17) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cd1 3.4556(3) 2_766 ?
Cd1 Cd1 3.4295(3) 2_666 ?
Cd1 S1 2.5844(5) . ?
Cd1 S1 2.5975(5) 2_766 ?
Cd1 S2 2.6005(5) 2_666 ?
Cd1 S2 2.6011(5) . ?
S1 C1 1.7733(19) . ?
S2 C8 1.7729(19) . ?
O2 C9 1.370(2) . ?
O2 C14 1.438(2) . ?
O1 C6 1.373(2) . ?
O1 C7 1.431(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(3) . ?
C4 C5 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
C10 C11 1.398(3) . ?
C9 C8 1.406(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.394(2) . ?
C1 C6 1.406(3) . ?
C6 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C8 1.393(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 S1 C1 C2 -134.52(14) . . . . ?
Cd1 S1 C1 C2 138.71(14) 2_766 . . . ?
Cd1 S1 C1 C6 45.63(16) . . . . ?
Cd1 S1 C1 C6 -41.13(16) 2_766 . . . ?
Cd1 S2 C8 C9 42.52(16) . . . . ?
Cd1 S2 C8 C9 -42.95(16) 2_666 . . . ?
Cd1 S2 C8 C13 -136.60(15) . . . . ?
Cd1 S2 C8 C13 137.92(15) 2_666 . . . ?
S1 C1 C6 O1 0.0(2) . . . . ?
S1 C1 C6 C5 179.87(15) . . . . ?
O2 C9 C8 S2 1.6(2) . . . . ?
O2 C9 C8 C13 -179.29(17) . . . . ?
O1 C6 C5 C4 179.98(18) . . . . ?
C4 C3 C2 C1 -0.1(3) . . . . ?
C10 C9 C8 S2 -178.55(15) . . . . ?
C10 C9 C8 C13 0.6(3) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C11 C10 C9 O2 179.28(18) . . . . ?
C11 C10 C9 C8 -0.6(3) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C2 C1 S1 -179.86(15) . . . . ?
C3 C2 C1 C6 0.0(3) . . . . ?
C2 C1 C6 O1 -179.85(16) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C5 C4 C3 C2 0.3(3) . . . . ?
C12 C13 C8 S2 179.11(16) . . . . ?
C12 C13 C8 C9 0.0(3) . . . . ?
C14 O2 C9 C10 2.3(3) . . . . ?
C14 O2 C9 C8 -177.83(16) . . . . ?
C7 O1 C6 C1 -177.67(16) . . . . ?
C7 O1 C6 C5 2.5(3) . . . . ?
